2 # This file is part of the GROMACS molecular simulation package.
4 # Copyright (c) 2009,2010,2011,2012,2013,2014, by the GROMACS development team, led by
5 # Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
6 # and including many others, as listed in the AUTHORS file in the
7 # top-level source directory and at http://www.gromacs.org.
9 # GROMACS is free software; you can redistribute it and/or
10 # modify it under the terms of the GNU Lesser General Public License
11 # as published by the Free Software Foundation; either version 2.1
12 # of the License, or (at your option) any later version.
14 # GROMACS is distributed in the hope that it will be useful,
15 # but WITHOUT ANY WARRANTY; without even the implied warranty of
16 # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17 # Lesser General Public License for more details.
19 # You should have received a copy of the GNU Lesser General Public
20 # License along with GROMACS; if not, see
21 # http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 # Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
24 # If you want to redistribute modifications to GROMACS, please
25 # consider that scientific software is very special. Version
26 # control is crucial - bugs must be traceable. We will be happy to
27 # consider code for inclusion in the official distribution, but
28 # derived work must not be called official GROMACS. Details are found
29 # in the README & COPYING files - if they are missing, get the
30 # official version at http://www.gromacs.org.
32 # To help us fund GROMACS development, we humbly ask that you cite
33 # the research papers on the package. Check out http://www.gromacs.org.
35 cmake_minimum_required(VERSION 2.8.8)
37 # CMake modules/macros are in a subdirectory to keep this file cleaner
38 # This needs to be set before project() in order to pick up toolchain files
39 list(APPEND CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/cmake ${CMAKE_CURRENT_SOURCE_DIR}/cmake/Platform)
43 set(CMAKE_LIBRARY_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/lib)
44 set(CMAKE_ARCHIVE_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/lib)
45 set(CMAKE_RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin)
47 # PROJECT_VERSION should have the following structure:
48 # VERSION-dev[-SUFFIX] where the VERSION should have the for: vMajor.vMinor.vPatch
50 # The "-dev" suffix is important to keep because it makes possible to distinguish
51 # between a build from official release and a build from git release branch on a
52 # machine with no git.
54 # NOTE: when releasing the "-dev" suffix needs to be stripped off!
55 set(PROJECT_VERSION "5.0-beta2-dev")
56 # The version number of the regressiontest tarball against which this
57 # git branch can be tested. Normally, this will be the version of the
58 # last patch release. Comment the next line out for branches leading
59 # to a major/minor release.
60 set(REGRESSIONTEST_VERSION "5.0-beta1")
61 set(CUSTOM_VERSION_STRING ""
62 CACHE STRING "Custom version string (if empty, use hard-coded default)")
63 mark_as_advanced(CUSTOM_VERSION_STRING)
64 if (CUSTOM_VERSION_STRING)
65 set(PROJECT_VERSION ${CUSTOM_VERSION_STRING})
66 endif (CUSTOM_VERSION_STRING)
67 set(LIBRARY_SOVERSION 0)
68 set(LIBRARY_VERSION ${LIBRARY_SOVERSION}.0.0)
69 # It is a bit irritating, but this has to be set separately for now!
70 SET(CPACK_PACKAGE_VERSION_MAJOR "5")
71 SET(CPACK_PACKAGE_VERSION_MINOR "0")
72 #SET(CPACK_PACKAGE_VERSION_PATCH "0")
74 # The numerical gromacs version. It is 40600 for 4.6.0.
75 # The #define GMX_VERSION in gromacs/version.h is set to this value.
77 "${CPACK_PACKAGE_VERSION_MAJOR}*10000 + ${CPACK_PACKAGE_VERSION_MINOR}*100")
78 if(CPACK_PACKAGE_VERSION_PATCH)
80 "${NUM_VERSION} + ${CPACK_PACKAGE_VERSION_PATCH}")
83 # The API version tracks the numerical Gromacs version (for now).
84 # It is potentially different from the Gromacs version in the future, if
85 # the programs/libraries diverge from the presumably more stable API.
86 # The #define GMX_API_VERSION in version.h is set to this value to
87 # provide backward compatibility of software written against the Gromacs API.
88 set(API_VERSION ${NUM_VERSION})
90 if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT AND UNIX)
91 set(CMAKE_INSTALL_PREFIX "/usr/local/gromacs" CACHE STRING "Installation prefix (installation will need write permissions here)" FORCE)
94 set(GMX_INSTALL_PREFIX "" CACHE STRING "Prefix gets appended to CMAKE_INSTALL_PREFIX. For cpack it sets the root folder of the archive.")
95 mark_as_advanced(GMX_INSTALL_PREFIX)
97 include(gmxBuildTypeReference)
99 if(NOT CMAKE_BUILD_TYPE)
100 set(CMAKE_BUILD_TYPE "Release" CACHE STRING "Choose the type of build, options are: Debug Release RelWithDebInfo MinSizeRel Reference." FORCE)
101 # Set the possible values of build type for cmake-gui
102 set_property(CACHE CMAKE_BUILD_TYPE PROPERTY STRINGS "Debug" "Release"
103 "MinSizeRel" "RelWithDebInfo")
104 endif(NOT CMAKE_BUILD_TYPE)
109 set(CPACK_PACKAGE_VERSION ${PROJECT_VERSION})
110 set(CPACK_PACKAGE_VENDOR "gromacs.org")
111 set(CPACK_PACKAGE_DESCRIPTION_SUMMARY "Gromacs - a toolkit for high-performance molecular simulation")
112 set(CPACK_RESOURCE_FILE_WELCOME "${CMAKE_SOURCE_DIR}/admin/InstallWelcome.txt")
113 # Its GPL/LGPL, so they do not have to agree to a license for mere usage, but some installers require this...
114 set(CPACK_RESOURCE_FILE_LICENSE "${CMAKE_SOURCE_DIR}/COPYING")
115 set(CPACK_RESOURCE_FILE_README "${CMAKE_SOURCE_DIR}/admin/InstallInfo.txt")
116 set(CPACK_SOURCE_IGNORE_FILES "\\\\.isreposource$;\\\\.git/;\\\\.gitignore$")
117 set(CPACK_PROJECT_CONFIG_FILE "${CMAKE_SOURCE_DIR}/CPackInit.cmake")
118 set(CPACK_SOURCE_INSTALLED_DIRECTORIES "${CMAKE_SOURCE_DIR};/;${CMAKE_BINARY_DIR}/src/programs/completion;src/programs/completion;${CMAKE_BINARY_DIR}/share/man/man1;share/man/man1;${CMAKE_BINARY_DIR}/share/man/man7;share/man/man7;${CMAKE_BINARY_DIR}/share/html/final;share/html/final")
119 set(CPACK_PACKAGE_CONTACT "gmx-users@gromacs.org")
121 #must come after all cpack settings!
124 # Set a default valgrind suppression file.
125 # This unfortunately needs to duplicate information from CTest to work as
127 set(MEMORYCHECK_SUPPRESSIONS_FILE
128 "${CMAKE_SOURCE_DIR}/cmake/legacy_and_external.supp"
130 "File that contains suppressions for the memory checker")
133 set(SOURCE_IS_GIT_REPOSITORY OFF)
134 set(SOURCE_IS_SOURCE_DISTRIBUTION OFF)
135 if(EXISTS "${CMAKE_SOURCE_DIR}/.git")
136 set(SOURCE_IS_GIT_REPOSITORY ON)
138 if(NOT EXISTS "${CMAKE_SOURCE_DIR}/admin/.isreposource")
139 set(SOURCE_IS_SOURCE_DISTRIBUTION ON)
142 ########################################################################
143 # Check and warn if cache generated on a different host is being reused
144 ########################################################################
146 execute_process(COMMAND hostname
147 OUTPUT_VARIABLE TMP_HOSTNAME
148 OUTPUT_STRIP_TRAILING_WHITESPACE)
149 if(GMX_BUILD_HOSTNAME AND NOT "${GMX_BUILD_HOSTNAME}" STREQUAL "${TMP_HOSTNAME}")
151 The CMake cache, probably generated on a different host (${GMX_BUILD_HOSTNAME}),
152 is being reused! This could lead to inconsitencies; therefore, it is
153 recommended to regenerate the cache!")
155 set(GMX_BUILD_HOSTNAME "${TMP_HOSTNAME}" CACHE INTERNAL
156 "Hostname of the machine where the cache was generated.")
159 ########################################################################
160 # User input options #
161 ########################################################################
162 include(gmxOptionUtilities)
164 set(CMAKE_PREFIX_PATH "" CACHE STRING "Extra locations to search for external libraries and tools (give directory without lib, bin, or include)")
166 option(GMX_DOUBLE "Use double precision (much slower, use only if you really need it)" OFF)
167 option(GMX_MPI "Build a parallel (message-passing) version of GROMACS" OFF)
168 option(GMX_THREAD_MPI "Build a thread-MPI-based multithreaded version of GROMACS (not compatible with MPI)" ON)
169 gmx_dependent_option(
171 "Enable MPI_IN_PLACE for MPIs that have it defined"
174 mark_as_advanced(GMX_MPI_IN_PLACE)
175 option(GMX_SOFTWARE_INVSQRT "Use GROMACS software 1/sqrt" ON)
176 mark_as_advanced(GMX_SOFTWARE_INVSQRT)
177 option(GMX_FAHCORE "Build a library with mdrun functionality" OFF)
178 mark_as_advanced(GMX_FAHCORE)
180 option(GMX_COOL_QUOTES "Enable Gromacs cool quotes" ON)
181 mark_as_advanced(GMX_COOL_QUOTES)
182 gmx_add_cache_dependency(GMX_COOL_QUOTES BOOL "NOT GMX_FAHCORE" OFF)
184 # decide on GPU settings based on user-settings and GPU/CUDA detection
185 include(gmxManageGPU)
187 # Detect the architecture the compiler is targetting, detect
188 # acceleration possibilities on that hardware, suggest an acceleration
189 # to use if none is specified, and populate the cache option for CPU
191 include(gmxDetectTargetArchitecture)
192 gmx_detect_target_architecture()
193 include(gmxDetectAcceleration)
194 gmx_detect_acceleration(GMX_SUGGESTED_CPU_ACCELERATION)
196 gmx_option_multichoice(
198 "Acceleration for CPU kernels and compiler optimization"
199 "${GMX_SUGGESTED_CPU_ACCELERATION}"
200 None SSE2 SSE4.1 AVX_128_FMA AVX_256 IBM_QPX Sparc64_HPC_ACE)
202 gmx_option_multichoice(
206 fftw3 mkl "fftpack[built-in]")
207 gmx_dependent_option(
209 "Download and build FFTW 3 during the GROMACS build process, rather than fall back on the really slow fftpack."
211 "GMX_FFT_LIBRARY STREQUAL FFTW3")
212 gmx_dependent_option(
213 GMX_DISABLE_FFTW_MEASURE
214 "Do not optimize FFTW setups (not needed with SSE)"
216 "GMX_FFT_LIBRARY STREQUAL FFTW3")
217 mark_as_advanced(GMX_BUILD_OWN_FFTW)
218 mark_as_advanced(GMX_DISABLE_FFTW_MEASURE)
220 gmx_option_multichoice(
222 "QM package for QM/MM"
224 none gaussian mopac gamess orca)
226 option(GMX_BROKEN_CALLOC "Work around broken calloc()" OFF)
227 mark_as_advanced(GMX_BROKEN_CALLOC)
228 option(GMX_LOAD_PLUGINS "Compile with plugin support, needed to read VMD supported file formats" ON)
229 mark_as_advanced(GMX_LOAD_PLUGINS)
231 option(GMX_GPU "Enable GPU acceleration" ON)
232 option(GMX_OPENMP "Enable OpenMP-based multithreading" ON)
234 option(GMX_USE_TNG "Use the TNG library for trajectory I/O" ON)
236 option(GMX_GIT_VERSION_INFO "Generate git version information" ${SOURCE_IS_GIT_REPOSITORY})
237 mark_as_advanced(GMX_GIT_VERSION_INFO)
240 option(GMX_SYMLINK_OLD_BINARY_NAMES "Create symbolic links for pre-5.0 binary names" ON)
242 option(GMX_BUILD_MDRUN_ONLY "Build and install only the mdrun binary" OFF)
244 option(GMX_CYCLE_SUBCOUNTERS "Enable cycle subcounters to get a more detailed cycle timings" OFF)
245 mark_as_advanced(GMX_CYCLE_SUBCOUNTERS)
247 option(GMX_SKIP_DEFAULT_CFLAGS "Don't automatically add suggested/required Compiler flags." OFF)
248 mark_as_advanced(GMX_SKIP_DEFAULT_CFLAGS)
250 option(GMX_BUILD_FOR_COVERAGE
251 "Tune build for better code coverage metrics (e.g., disable asserts)"
253 mark_as_advanced(GMX_BUILD_FOR_COVERAGE)
256 ######################################################################
257 # Detect OpenMP support
258 ######################################################################
259 # The OpenMP detection _must_ come before tests for other CFLAGS.
260 include(gmxManageOpenMP)
264 ######################################################################
266 # These need to be done early (before further tests).
267 #####################################################################
269 # The cmake/Check{C,CXX}CompilerFlag.cmake files in the GROMACS distribution
270 # are used with permission from CMake v2.8.9 so that GROMACS can detect
271 # invalid options with the Intel Compilers.
272 # These files should be removed from the source tree when a CMake version that
273 # includes the features in question becomes required for building GROMACS.
274 include(CheckCCompilerFlag)
275 include(CheckCXXCompilerFlag)
281 # This variable should be used for additional compiler flags which are not
282 # generated in gmxCFlags nor are acceleration or MPI related.
283 set(EXTRA_C_FLAGS "")
284 set(EXTRA_CXX_FLAGS "")
286 # Run through a number of tests for buggy compilers and other issues
287 include(gmxTestCompilerProblems)
288 gmx_test_compiler_problems()
293 add_definitions(-DGMX_DOUBLE)
294 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_DOUBLE")
296 if(GMX_SOFTWARE_INVSQRT)
297 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_SOFTWARE_INVSQRT")
298 endif(GMX_SOFTWARE_INVSQRT)
302 ########################################################################
303 # Basic system tests (standard libraries, headers, functions, types) #
304 ########################################################################
305 include(CheckIncludeFiles)
306 include(CheckIncludeFileCXX)
307 check_include_files(unistd.h HAVE_UNISTD_H)
308 check_include_files(pwd.h HAVE_PWD_H)
309 check_include_files(dirent.h HAVE_DIRENT_H)
310 check_include_files(time.h HAVE_TIME_H)
311 check_include_files(sys/time.h HAVE_SYS_TIME_H)
312 check_include_files(io.h HAVE_IO_H)
313 check_include_files(sched.h HAVE_SCHED_H)
315 check_include_files(regex.h HAVE_POSIX_REGEX)
316 check_include_file_cxx(regex HAVE_CXX11_REGEX)
317 # TODO: It could be nice to inform the user if no regex support is found,
318 # as selections won't be fully functional.
320 include(CheckFunctionExists)
321 check_function_exists(posix_memalign HAVE_POSIX_MEMALIGN)
322 check_function_exists(memalign HAVE_MEMALIGN)
323 check_function_exists(_aligned_malloc HAVE__ALIGNED_MALLOC)
324 check_function_exists(gettimeofday HAVE_GETTIMEOFDAY)
325 check_function_exists(fsync HAVE_FSYNC)
326 check_function_exists(_fileno HAVE__FILENO)
327 check_function_exists(fileno HAVE_FILENO)
328 check_function_exists(_commit HAVE__COMMIT)
329 check_function_exists(sigaction HAVE_SIGACTION)
330 check_function_exists(sysconf HAVE_SYSCONF)
331 check_function_exists(sched_setaffinity HAVE_SCHED_SETAFFINITY)
332 check_function_exists(sched_getaffinity HAVE_SCHED_GETAFFINITY)
333 check_function_exists(rsqrt HAVE_RSQRT)
334 check_function_exists(rsqrtf HAVE_RSQRTF)
335 check_function_exists(sqrtf HAVE_SQRTF)
337 include(CheckLibraryExists)
338 check_library_exists(m sqrt "" HAVE_LIBM)
339 check_library_exists(rt clock_gettime "" HAVE_CLOCK_GETTIME)
341 include(TestBigEndian)
342 test_big_endian(GMX_INTEGER_BIG_ENDIAN)
344 # Management of GROMACS options for specific toolchains should go
345 # here. Because the initial settings for some of the main options have
346 # already happened, but things like library detection and MPI compiler
347 # feature detection have not, the docstrings for any over-rides of
348 # GROMACS defaults or user settings will make sense. Also, any
349 # toolchain-related reasons for choosing whether to detect various
350 # things can be sorted out now, before the detection takes place.
351 if(${CMAKE_SYSTEM_NAME} MATCHES BlueGene)
352 include(gmxManageBlueGene)
355 ########################################################################
356 #Process MPI settings
357 ########################################################################
358 include(gmxManageMPI)
361 ########################################################################
362 #Process shared/static library settings
363 ########################################################################
364 include(gmxManageSharedLibraries)
367 ########################################################################
368 # Find external packages #
369 ########################################################################
371 # Unconditionally find the package, as it is also required for unit
372 # tests. This exports LIBXML2_FOUND, which we should not use because
373 # it does not tell us that linking will succeed. Instead, we test that
375 find_package(LibXml2)
376 include(gmxTestLibXml2)
377 gmx_test_libxml2(HAVE_LIBXML2)
378 option(GMX_XML "Use libxml2 to parse xml files (currently has no effect)" ${HAVE_LIBXML2})
380 mark_as_advanced(GMX_XML)
381 # Don't actually do anything, since libxml2 is currently not used by libgromacs
382 #if(GMX_XML AND NOT HAVE_LIBXML2)
383 # message(FATAL_ERROR "libxml2 not found. Set GMX_XML=OFF to compile without XML support")
386 # include_directories(${LIBXML2_INCLUDE_DIR})
387 # set(PKG_XML libxml-2.0)
388 # set(XML_LIBRARIES ${LIBXML2_LIBRARIES})
391 option(GMX_GSL "Add support for gsl" OFF)
396 include_directories(${GSL_INCLUDE_DIR})
402 option(GMX_X11 "Use X window system" OFF)
405 # X11 includes/libraries are only set in the ngmx subdirectory!
408 "X11 include files and/or libraries were not found. "
409 "Set GMX_X11=OFF to compile without X11 support. "
410 "gmx view will not be available.")
412 include_directories(${X11_INCLUDE_DIR})
416 set(THREAD_MPI_LIB thread_mpi)
417 # Enable core threading facilities
418 tmpi_enable_core("${CMAKE_SOURCE_DIR}/src/gromacs/legacyheaders")
419 # Enable tMPI C++ support
422 # enable MPI functions
424 set(PKG_CFLAGS "${PKG_CFLAGS} -DGMX_THREAD_MPI")
426 set(MPI_IN_PLACE_EXISTS 1)
427 endif(GMX_THREAD_MPI)
428 tmpi_get_source_list(THREAD_MPI_SRC)
431 # now that we have detected the dependencies, do the second configure pass
439 if(WIN32 AND NOT CYGWIN)
440 set(GMX_NATIVE_WINDOWS 1)
441 # This makes windows.h not declare min/max as macros that would break
442 # C++ code using std::min/std::max.
443 add_definitions(-DNOMINMAX)
446 # only bother with finding git and using version.h if the source is a git repo
447 if(GMX_GIT_VERSION_INFO)
448 if (NOT SOURCE_IS_GIT_REPOSITORY)
450 "Cannot generate git version information from source tree not under git. "
451 "Set GMX_GIT_VERSION_INFO=OFF to proceed.")
453 # We need at least git v1.5.3 be able to parse git's date output. If not
454 # found or the version is too small, we can't generate version information.
457 if(NOT GIT_FOUND OR GIT_VERSION_STRING VERSION_LESS "1.5.3")
459 "No compatible git version found (>= 1.5.3 required). "
460 "Won't be able to generate development version information. "
461 "Set GMX_GIT_VERSION_INFO=OFF to proceed.")
465 # Detect boost unless GMX_EXTERNAL_BOOST is explicitly OFF
466 # Used for default if GMX_EXTERNAL_BOOST is not defined (first CMake pass)
467 if(NOT DEFINED GMX_EXTERNAL_BOOST OR GMX_EXTERNAL_BOOST)
468 find_package(Boost 1.44.0)
469 if(Boost_FOUND AND Boost_VERSION VERSION_LESS "104400")
470 set(Boost_FOUND FALSE)
472 # Print the notification only on first run, when determining the default
473 if(NOT DEFINED GMX_EXTERNAL_BOOST AND NOT Boost_FOUND)
474 message("Boost >= 1.44 not found. Using minimal internal version. "
475 "This may cause trouble if you plan on compiling/linking other "
476 "software that uses Boost against Gromacs.")
479 option(GMX_EXTERNAL_BOOST "Use external Boost instead of minimal built-in version"
481 if(GMX_EXTERNAL_BOOST AND NOT Boost_FOUND)
483 "Boost >= 1.44 not found. "
484 "You can set GMX_EXTERNAL_BOOST=OFF to compile against minimal "
485 "version of Boost included with Gromacs.")
488 option(GMX_BUILD_UNITTESTS "Build unit tests with BUILD_TESTING (uses Google C++ Testing and Mocking Frameworks, requires libxml2)" ${HAVE_LIBXML2})
489 mark_as_advanced(GMX_BUILD_UNITTESTS)
490 gmx_add_cache_dependency(GMX_BUILD_UNITTESTS BOOL BUILD_TESTING OFF)
491 if (GMX_BUILD_UNITTESTS AND NOT HAVE_LIBXML2)
493 "Cannot build unit tests without libxml2. "
494 "Either set GMX_BUILD_UNITTESTS=OFF or tell CMake how to find a working version of libxml2.")
497 ########################################################################
498 # Generate development version info for cache
499 ########################################################################
500 # set(GEN_VERSION_INFO_INTERNAL "ON")
501 # include(gmxGenerateVersionString)
503 ########################################################################
504 # Our own GROMACS tests
505 ########################################################################
507 add_definitions( -DHAVE_CONFIG_H )
508 include_directories(${CMAKE_SOURCE_DIR}/src)
509 # Required for config.h, maybe should only be set in src/CMakeLists.txt
510 include_directories(${CMAKE_BINARY_DIR}/src)
511 # Required for gmx_header_config_gen.h to be found before installation
512 include_directories(${CMAKE_BINARY_DIR}/src/gromacs/utility)
513 # Required for now to make old code compile
514 include_directories(${CMAKE_SOURCE_DIR}/src/gromacs/legacyheaders)
516 include(gmxTestInlineASM)
517 gmx_test_inline_asm_gcc_x86(GMX_X86_GCC_INLINE_ASM)
519 include(gmxSetBuildInformation)
520 gmx_set_build_information()
521 if(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
523 endif(BUILD_CPU_FEATURES MATCHES "rdtscp" AND NOT GMX_DISTRIBUTABLE_BUILD)
525 include(gmxTestFloatFormat)
526 gmx_test_float_format(GMX_FLOAT_FORMAT_IEEE754
527 GMX_IEEE754_BIG_ENDIAN_BYTE_ORDER
528 GMX_IEEE754_BIG_ENDIAN_WORD_ORDER)
530 include(gmxTestLargeFiles)
531 gmx_test_large_files(GMX_LARGEFILES)
533 include(gmxTestSignal)
534 gmx_test_sigusr1(HAVE_SIGUSR1)
536 include(gmxTestInline)
537 gmx_test_inline(INLINE_KEYWORD)
539 include(gmxTestRestrict)
540 gmx_test_restrict(RESTRICT_KEYWORD)
542 include(gmxTestPipes)
543 gmx_test_pipes(HAVE_PIPES)
545 include(gmxTestIsfinite)
546 gmx_test_isfinite(HAVE_ISFINITE)
547 gmx_test__isfinite(HAVE__ISFINITE)
548 gmx_test__finite(HAVE__FINITE)
550 include(gmxTestCXX11)
551 gmx_test_cxx11(GMX_CXX11_SUPPORTED GMX_CXX11_FLAGS)
552 include(CMakeDependentOption)
553 # nvcc does not support C++11 flags, so with GPUs we prefer to skip C++11 flags
554 # entirely to keep the compilation environment uniform.
555 cmake_dependent_option(GMX_CXX11
557 ON "GMX_CXX11_SUPPORTED AND NOT GMX_GPU" OFF)
558 mark_as_advanced(GMX_CXX11)
560 set(EXTRA_CXX_FLAGS "${EXTRA_CXX_FLAGS} ${GMX_CXX11_FLAGS}")
565 gmx_test_xdr(GMX_SYSTEM_XDR)
566 if(NOT GMX_SYSTEM_XDR)
567 set(GMX_INTERNAL_XDR 1)
568 endif(NOT GMX_SYSTEM_XDR)
570 # include avx test source, used if the AVX flags are set below
571 include(gmxTestAVXMaskload)
573 # Process nonbonded accelerated kernels settings
575 # Note that for the backward-compatible x86 SIMD architectures, the
576 # GMX_CPU_ACCELERATION determines the maximum level of the instruction
577 # set used (e.g. GMX_CPU_ACCLERATION=SSE4.1 implies
578 # SSE2). Accordingly, there are a set of CMake variables
579 # GMX_<arch>_<feature-set> that are exported to the C code to specify
580 # CPU features that should be used. This means that the logic for
581 # requiring such backward compatibility is all located here.
582 if(${GMX_CPU_ACCELERATION} STREQUAL "NONE")
584 set(ACCELERATION_STATUS_MESSAGE "CPU acceleration disabled")
586 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE2")
588 GMX_TEST_CFLAG(GNU_SSE2_CFLAG "-msse2" ACCELERATION_C_FLAGS)
589 if(NOT GNU_SSE2_CFLAG AND GMX_NATIVE_WINDOWS)
590 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" ACCELERATION_C_FLAGS)
591 endif(NOT GNU_SSE2_CFLAG AND GMX_NATIVE_WINDOWS)
593 GMX_TEST_CXXFLAG(GNU_SSE2_CXXFLAG "-msse2" ACCELERATION_CXX_FLAGS)
594 if(NOT GNU_SSE2_CXXFLAG AND GMX_NATIVE_WINDOWS)
595 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" ACCELERATION_CXX_FLAGS)
596 endif(NOT GNU_SSE2_CXXFLAG AND GMX_NATIVE_WINDOWS)
598 # We dont warn for lacking SSE2 flag support, since that is probably standard today.
600 # Only test the include after we have tried to add the correct flag for SSE2 support
601 check_include_file(emmintrin.h HAVE_EMMINTRIN_H ${ACCELERATION_C_FLAGS})
603 if(NOT HAVE_EMMINTRIN_H)
604 message(FATAL_ERROR "Cannot find emmintrin.h, which is required for SSE2 intrinsics support.")
605 endif(NOT HAVE_EMMINTRIN_H)
607 set(GMX_CPU_ACCELERATION_X86_SSE2 1)
608 # The user should not be able to set this orthogonally to the acceleration
610 set(ACCELERATION_STATUS_MESSAGE
611 "Enabling SSE2 Gromacs acceleration")
613 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SSE4.1")
615 GMX_TEST_CFLAG(GNU_SSE4_CFLAG "-msse4.1" ACCELERATION_C_FLAGS)
616 if (NOT GNU_SSE4_CFLAG AND GMX_NATIVE_WINDOWS)
617 GMX_TEST_CFLAG(MSVC_SSE4_CFLAG "/arch:SSE4.1" ACCELERATION_C_FLAGS)
618 endif(NOT GNU_SSE4_CFLAG AND GMX_NATIVE_WINDOWS)
619 if (NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
620 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
621 # intrinsics when SSE2 support is enabled, so we try that instead first.
622 if (GMX_NATIVE_WINDOWS)
623 GMX_TEST_CFLAG(MSVC_SSE2_CFLAG "/arch:SSE2" ACCELERATION_C_FLAGS)
624 message(WARNING "Neither SSE4.1 or SSE2 seems to be supported by your Windows compiler. Something is likely broken.")
626 message(WARNING "No C SSE4.1 flag found. Consider a newer compiler, or use SSE2 for slightly lower performance")
628 endif(NOT GNU_SSE4_CFLAG AND NOT MSVC_SSE4_CFLAG)
630 GMX_TEST_CXXFLAG(GNU_SSE4_CXXFLAG "-msse4.1" ACCELERATION_CXX_FLAGS)
631 if (NOT GNU_SSE4_CXXFLAG AND GMX_NATIVE_WINDOWS)
632 GMX_TEST_CXXFLAG(MSVC_SSE4_CXXFLAG "/arch:SSE4.1" ACCELERATION_CXX_FLAGS)
633 endif(NOT GNU_SSE4_CXXFLAG AND GMX_NATIVE_WINDOWS)
634 if (NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
635 message(WARNING "No C++ SSE4.1 flag found. Consider a newer compiler, or use SSE2 for slightly lower performance.")
636 # Not surprising if we end up here! MSVC current does not support the SSE4.1 flag. However, it appears to accept SSE4.1
637 # intrinsics when SSE2 support is enabled, so we try that instead.
638 if (GMX_NATIVE_WINDOWS)
639 GMX_TEST_CXXFLAG(MSVC_SSE2_CXXFLAG "/arch:SSE2" ACCELERATION_CXX_FLAGS)
641 endif(NOT GNU_SSE4_CXXFLAG AND NOT MSVC_SSE4_CXXFLAG)
643 # This must come after we have added the -msse4.1 flag on some platforms.
644 check_include_file(smmintrin.h HAVE_SMMINTRIN_H ${ACCELERATION_C_FLAGS})
646 if(NOT HAVE_SMMINTRIN_H)
647 message(FATAL_ERROR "Cannot find smmintrin.h, which is required for SSE4.1 intrinsics support.")
648 endif(NOT HAVE_SMMINTRIN_H)
650 if(CMAKE_C_COMPILER_ID MATCHES "Intel" AND CMAKE_C_COMPILER_VERSION VERSION_EQUAL "11.1")
651 message(FATAL_ERROR "You are using Intel compiler version 11.1, and that compiler is known to produce incorrect results with SSE4.1 acceleration. You need to use another compiler (e.g. icc 12 or newer) or different acceleration (probably slower simulations).")
654 set(GMX_CPU_ACCELERATION_X86_SSE4_1 1)
655 # The user should not be able to set this orthogonally to the acceleration
656 set(GMX_X86_SSE4_1 1)
658 set(ACCELERATION_STATUS_MESSAGE
659 "Enabling SSE4.1 Gromacs acceleration")
661 elseif(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" OR ${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
663 # Set the AVX compiler flag for both these choices!
665 GMX_TEST_CFLAG(GNU_AVX_CFLAG "-mavx" ACCELERATION_C_FLAGS)
666 if (NOT GNU_AVX_CFLAG AND GMX_NATIVE_WINDOWS)
667 GMX_TEST_CFLAG(MSVC_AVX_CFLAG "/arch:AVX" ACCELERATION_C_FLAGS)
668 endif (NOT GNU_AVX_CFLAG AND GMX_NATIVE_WINDOWS)
669 if (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
670 message(WARNING "No C AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance) giving the -DGMX_CPU_ACCELERATION=SSE4.1 to cmake.")
671 endif (NOT GNU_AVX_CFLAG AND NOT MSVC_AVX_CFLAG)
673 GMX_TEST_CXXFLAG(GNU_AVX_CXXFLAG "-mavx" ACCELERATION_CXX_FLAGS)
674 if (NOT GNU_AVX_CXXFLAG AND GMX_NATIVE_WINDOWS)
675 GMX_TEST_CXXFLAG(MSVC_AVX_CXXFLAG "/arch:AVX" ACCELERATION_CXX_FLAGS)
676 endif (NOT GNU_AVX_CXXFLAG AND GMX_NATIVE_WINDOWS)
677 if (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
678 message(WARNING "No C++ AVX flag found. Consider a newer compiler, or try SSE4.1 (lower performance) giving the -DGMX_CPU_ACCELERATION=SSE4.1 to cmake.")
679 endif (NOT GNU_AVX_CXXFLAG AND NOT MSVC_AVX_CXXFLAG)
681 # Set the FMA4 flags (MSVC doesn't require any)
682 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA" AND NOT MSVC)
683 GMX_TEST_CFLAG(GNU_FMA_CFLAG "-mfma4" ACCELERATION_C_FLAGS)
684 if (NOT GNU_FMA_CFLAG)
685 message(WARNING "No C FMA4 flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
686 endif(NOT GNU_FMA_CFLAG)
687 GMX_TEST_CFLAG(GNU_XOP_CFLAG "-mxop" ACCELERATION_C_FLAGS)
688 # No big deal if we do not have xop, so no point yelling warnings about it.
689 GMX_TEST_CXXFLAG(GNU_FMA_CXXFLAG "-mfma4" ACCELERATION_CXX_FLAGS)
690 if (NOT GNU_FMA_CXXFLAG)
691 message(WARNING "No C++ FMA flag found. Consider a newer compiler, or try SSE4.1 (lower performance).")
692 endif (NOT GNU_FMA_CXXFLAG)
693 GMX_TEST_CXXFLAG(GNU_XOP_CXXFLAG "-mxop" ACCELERATION_CXX_FLAGS)
694 # No big deal if we do not have xop, so no point yelling warnings about it.
697 # Only test the header after we have tried to add the flag for AVX support
698 check_include_file(immintrin.h HAVE_IMMINTRIN_H ${ACCELERATION_C_FLAGS})
700 if(NOT HAVE_IMMINTRIN_H)
701 message(FATAL_ERROR "Cannot find immintrin.h, which is required for AVX intrinsics support. Consider switching compiler.")
702 endif(NOT HAVE_IMMINTRIN_H)
704 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_256")
705 try_compile(TEST_AVX ${CMAKE_BINARY_DIR}
706 "${CMAKE_SOURCE_DIR}/cmake/TestAVX.c"
707 COMPILE_DEFINITIONS "${ACCELERATION_C_FLAGS}")
709 message(FATAL_ERROR "Cannot compile AVX intrinsics. Consider switching compiler.")
713 # GCC requires x86intrin.h for FMA support. MSVC 2010 requires intrin.h for FMA support.
714 check_include_file(x86intrin.h HAVE_X86INTRIN_H ${ACCELERATION_C_FLAGS})
715 check_include_file(intrin.h HAVE_INTRIN_H ${ACCELERATION_C_FLAGS})
717 # The user should not be able to set this orthogonally to the acceleration
718 set(GMX_X86_SSE4_1 1)
721 # But just enable one of the choices internally...
722 if(${GMX_CPU_ACCELERATION} STREQUAL "AVX_128_FMA")
723 # We don't have the full compiler version string yet (BUILD_C_COMPILER),
724 # so we can't distinguish vanilla and Apple clang, but catering for AMD
725 # hackintoshes is not worth the effort.
726 if (APPLE AND (${CMAKE_C_COMPILER_ID} STREQUAL "Clang" OR
727 ${CMAKE_CXX_COMPILER_ID} STREQUAL "Clang"))
728 message(WARNING "Due to a known compiler bug, Clang up to version 3.2 (and Apple Clang up to version 4.1) produces incorrect code with AVX_128_FMA acceleration. As we can not work around this bug on OS X, you will have to select a different compiler or CPU acceleration.")
731 if (GMX_USE_CLANG_C_FMA_BUG_WORKAROUND)
732 # we assume that we have an external assembler that supports AVX
733 message(STATUS "Clang ${CMAKE_C_COMPILER_VERSION} detected, enabling FMA bug workaround")
734 set(EXTRA_C_FLAGS "${EXTRA_C_FLAGS} -no-integrated-as")
736 if (GMX_USE_CLANG_CXX_FMA_BUG_WORKAROUND)
737 # we assume that we have an external assembler that supports AVX
738 message(STATUS "Clang ${CMAKE_CXX_COMPILER_VERSION} detected, enabling FMA bug workaround")
739 set(EXTRA_CXX_FLAGS "${EXTRA_CXX_FLAGS} -no-integrated-as")
742 set(GMX_CPU_ACCELERATION_X86_AVX_128_FMA 1)
743 set(GMX_X86_AVX_128_FMA 1)
744 set(ACCELERATION_STATUS_MESSAGE
745 "Enabling 128-bit AVX Gromacs acceleration (with fused-multiply add)")
748 # If we are not doing AVX_128, it must be AVX_256...
749 set(GMX_CPU_ACCELERATION_X86_AVX_256 1)
750 set(GMX_X86_AVX_256 1)
751 set(ACCELERATION_STATUS_MESSAGE
752 "Enabling 256-bit AVX Gromacs acceleration")
755 # Unfortunately gcc-4.5.2 and gcc-4.6.0 has a bug where they use the wrong datatype for the formal
756 # parameter of the mask for maskload/maskstore arguments. Check if this is present, since we can work around it.
757 gmx_test_avx_gcc_maskload_bug(${ACCELERATION_C_FLAGS} GMX_X86_AVX_GCC_MASKLOAD_BUG)
759 elseif(${GMX_CPU_ACCELERATION} STREQUAL "IBM_QPX")
760 try_compile(TEST_QPX ${CMAKE_BINARY_DIR}
761 "${CMAKE_SOURCE_DIR}/cmake/TestQPX.c")
764 message(WARNING "IBM QPX acceleration was selected. This will work, but SIMD-accelerated kernels are only available for the Verlet cut-off scheme. The plain C kernels that are used for the group cut-off scheme kernels will be slow, so please consider using the Verlet cut-off scheme.")
765 set(GMX_CPU_ACCELERATION_IBM_QPX 1)
767 message(FATAL_ERROR "Cannot compile the requested IBM QPX intrinsics. If you are compiling for BlueGene/Q with the XL compilers, use 'cmake .. -DCMAKE_TOOLCHAIN_FILE=Platform/BlueGeneQ-static-XL-C' to set up the tool chain.")
769 elseif(${GMX_CPU_ACCELERATION} STREQUAL "SPARC64_HPC_ACE")
770 set(GMX_CPU_ACCELERATION_SPARC64_HPC_ACE 1)
772 gmx_invalid_option_value(GMX_CPU_ACCELERATION)
774 gmx_check_if_changed(ACCELERATION_CHANGED GMX_CPU_ACCELERATION)
775 if (ACCELERATION_CHANGED AND DEFINED ACCELERATION_STATUS_MESSAGE)
776 message(STATUS "${ACCELERATION_STATUS_MESSAGE}")
779 # Process QM/MM Settings
780 if(${GMX_QMMM_PROGRAM} STREQUAL "GAUSSIAN")
781 set(GMX_QMMM_GAUSSIAN 1)
782 elseif(${GMX_QMMM_PROGRAM} STREQUAL "MOPAC")
783 set(GMX_QMMM_MOPAC 1)
784 elseif(${GMX_QMMM_PROGRAM} STREQUAL "GAMESS")
785 set(GMX_QMMM_GAMESS 1)
786 elseif(${GMX_QMMM_PROGRAM} STREQUAL "ORCA")
788 elseif(${GMX_QMMM_PROGRAM} STREQUAL "NONE")
791 gmx_invalid_option_value(GMX_QMMM_PROGRAM)
795 ##################################################
796 # Process FFT library settings
797 ##################################################
798 include(gmxManageFFTLibraries)
801 include(gmxManageLinearAlgebraLibraries)
803 # Whether GROMACS will really try to compile support for VMD plugins
804 set(GMX_USE_PLUGINS OFF)
807 if(CYGWIN OR NOT WIN32)
808 # Native Windows does not have, nor need dlopen
809 # Note that WIN32 is set with Cygwin, but Cygwin needs dlopen to use plug-ins
810 include(gmxTestdlopen)
811 gmx_test_dlopen(HAVE_DLOPEN)
814 # so, should we use plug-ins?
815 if((WIN32 AND NOT CYGWIN) OR (HAVE_DLOPEN AND BUILD_SHARED_LIBS))
818 "Found the ability to use plug-ins when building shared libaries, "
819 "so will compile to use plug-ins (e.g. to read VMD-supported file "
822 if(NOT GMX_VMD_PLUGIN_PATH)
825 set(GMX_USE_PLUGINS ON)
826 list(APPEND GMX_EXTRA_LIBRARIES ${CMAKE_DL_LIBS}) # magic cross-platform pre-set variable for dlopen library
827 set(PKG_DL_LIBS "-l${CMAKE_DL_LIBS}")
831 endif(GMX_LOAD_PLUGINS)
832 set(VMD_QUIETLY TRUE CACHE INTERNAL "")
834 # Link real-time library for POSIX timers. The check for clock_gettime
835 # confirms the linkability of rt.
836 if(HAVE_TIME_H AND HAVE_UNISTD_H AND HAVE_CLOCK_GETTIME)
837 list(APPEND GMX_EXTRA_LIBRARIES rt)
840 # Math and thread libraries must often come after all others when linking...
842 list(APPEND GMX_EXTRA_LIBRARIES m)
844 if (${CMAKE_SYSTEM_NAME} MATCHES "BlueGene")
845 check_library_exists(mass_simd atan2f4 "" HAVE_MASS_SIMD)
847 list(APPEND GMX_EXTRA_LIBRARIES mass_simd)
849 message(FATAL_ERROR "Could not link to the SIMD version of the IBM MASS library. Please adjust your CMAKE_PREFIX_PATH to contain it")
854 option(GMX_NACL "Configure for Native Client builds" OFF)
856 list(APPEND GMX_EXTRA_LIBRARIES nosys)
857 set(GMX_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} -lnosys")
861 mark_as_advanced(GMX_NACL)
864 set(COREWRAP_INCLUDE_DIR "${CMAKE_SOURCE_DIR}/../corewrap" CACHE STRING
865 "Path to swindirect.h")
866 include_directories(${COREWRAP_INCLUDE_DIR})
869 option(GMX_BUILD_HELP "Build man pages, HTML help, and completions automatically (requires that compiled binaries can be executed on the build host)" OFF)
870 mark_as_advanced(GMX_BUILD_HELP)
871 if (GMX_BUILD_HELP AND SOURCE_IS_SOURCE_DISTRIBUTION AND
872 "${CMAKE_CURRENT_SOURCE_DIR}" STREQUAL "${CMAKE_CURRENT_BINARY_DIR}")
875 "Rebuilding HTML and man pages is not supported for in-source "
876 "builds from a source distribution. "
877 "Set GMX_BUILD_HELP=OFF or do an out-of-source build to proceed.")
880 # # # # # # # # # # NO MORE TESTS AFTER THIS LINE! # # # # # # # # # # #
881 # these are set after everything else
882 if (NOT GMX_SKIP_DEFAULT_CFLAGS)
883 set(CMAKE_C_FLAGS "${ACCELERATION_C_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_C_FLAGS} ${CMAKE_C_FLAGS}")
884 set(CMAKE_CXX_FLAGS "${ACCELERATION_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_CXX_FLAGS} ${CMAKE_CXX_FLAGS}")
885 set(CMAKE_EXE_LINKER_FLAGS "${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS} ${CMAKE_EXE_LINKER_FLAGS}")
886 set(CMAKE_SHARED_LINKER_FLAGS "${MPI_LINKER_FLAGS} ${CMAKE_SHARED_LINKER_FLAGS}")
888 message("Recommended flags which are not added because GMX_SKIP_DEFAULT_CFLAGS=yes:")
889 message("CMAKE_C_FLAGS: ${ACCELERATION_C_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_C_FLAGS} ${GMXC_CFLAGS}")
890 message("CMAKE_C_FLAGS_RELEASE: ${GMXC_CFLAGS_RELEASE}")
891 message("CMAKE_C_FLAGS_DEBUG: ${GMXC_CFLAGS_DEBUG}")
892 message("CMAKE_CXX_FLAGS: ${ACCELERATION_CXX_FLAGS} ${MPI_COMPILE_FLAGS} ${EXTRA_CXX_FLAGS} ${GMXC_CXXFLAGS}")
893 message("CMAKE_CXX_FLAGS_RELEASE: ${GMXC_CXXFLAGS_RELEASE}")
894 message("CMAKE_CXX_FLAGS_DEBUG: ${GMXC_CXXFLAGS_DEBUG}")
895 message("CMAKE_EXE_LINKER_FLAGS: ${FFT_LINKER_FLAGS} ${MPI_LINKER_FLAGS}")
896 message("CMAKE_SHARED_LINKER_FLAGS: ${MPI_LINKER_FLAGS}")
900 #Unset all OpenMP flags in case OpenMP was disabled either by the user
901 #or because it was only partially detected (e.g. only for C but not C++ compiler)
902 unset(OpenMP_C_FLAGS CACHE)
903 unset(OpenMP_CXX_FLAGS CACHE)
905 set(GMX_EXE_LINKER_FLAGS ${GMX_EXE_LINKER_FLAGS} ${OpenMP_LINKER_FLAGS})
906 set(GMX_SHARED_LINKER_FLAGS ${GMX_SHARED_LINKER_FLAGS} ${OpenMP_SHARED_LINKER_FLAGS})
908 set(PKG_CFLAGS "${PKG_CFLAGS} ${OpenMP_C_FLAGS}")
910 ########################################################################
911 # Specify install locations
912 ########################################################################
913 set(GMX_LIB_INSTALL_DIR lib CACHE STRING
914 "Library installation directory (default: lib)")
915 set(GMX_DATA_INSTALL_DIR gromacs CACHE STRING
916 "Data installation directory under share/ (default: gromacs)")
917 mark_as_advanced(GMX_LIB_INSTALL_DIR GMX_DATA_INSTALL_DIR)
919 set(LIB_INSTALL_DIR ${GMX_INSTALL_PREFIX}${GMX_LIB_INSTALL_DIR})
920 set(BIN_INSTALL_DIR ${GMX_INSTALL_PREFIX}bin)
921 set(DATA_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/${GMX_DATA_INSTALL_DIR})
922 set(MAN_INSTALL_DIR ${GMX_INSTALL_PREFIX}share/man)
923 set(INCL_INSTALL_DIR ${GMX_INSTALL_PREFIX}include)
925 set(GMXLIB_SEARCH_DIR share/${GMX_DATA_INSTALL_DIR}/top)
926 set(GMXLIB_FALLBACK ${CMAKE_INSTALL_PREFIX}/${DATA_INSTALL_DIR}/top)
928 # Binary and library suffix options
929 include(gmxManageSuffixes)
931 ##################################################################
932 # Shared library settings
933 ##################################################################
934 if(NOT CMAKE_SYSTEM_NAME STREQUAL "Darwin")
935 set(CMAKE_SKIP_BUILD_RPATH FALSE)
936 set(CMAKE_BUILD_WITH_INSTALL_RPATH FALSE)
937 set(CMAKE_INSTALL_RPATH "\\\$ORIGIN/../${GMXLIB}")
938 set(CMAKE_INSTALL_RPATH_USE_LINK_PATH TRUE)
940 if(CMAKE_SYSTEM_VERSION VERSION_GREATER 8.0) #rpath supported for >10.4
941 set(CMAKE_INSTALL_NAME_DIR "@rpath")
942 set(GMX_EXE_LINKER_FLAGS ${GMX_EXE_LINKER_FLAGS} "-Wl,-rpath,@executable_path/../lib")
944 set(CMAKE_INSTALL_NAME_DIR "${CMAKE_INSTALL_PREFIX}/${LIB_INSTALL_DIR}")
948 #COPYING file: Only necessary for binary distributions.
949 #Simpler to always install.
950 install(FILES COPYING DESTINATION ${DATA_INSTALL_DIR} COMPONENT data)
952 if(GMX_EXTERNAL_BOOST)
953 include_directories(${Boost_INCLUDE_DIRS})
955 include_directories(${CMAKE_SOURCE_DIR}/src/external/boost)
956 # typeid not supported for minimal internal version
957 # (would add significant amount of code)
958 add_definitions(-DBOOST_NO_TYPEID)
959 # TODO: Propagate the above settings to the installed CMakeFiles.txt template
960 # (from share/template/)
961 set(PKG_CFLAGS "${PKG_CFLAGS} -DBOOST_NO_TYPEID -I${CMAKE_INSTALL_PREFIX}/${INCL_INSTALL_DIR}/gromacs/external/boost")
962 if (NOT GMX_BUILD_MDRUN_ONLY)
963 install(DIRECTORY ${CMAKE_SOURCE_DIR}/src/external/boost/boost
964 DESTINATION ${INCL_INSTALL_DIR}/gromacs/external/boost
965 COMPONENT development)
969 # TODO The Windows builds are still broken (we are avoiding some
970 # unknown bug, perhaps with checkpointing?), because defaulting to
971 # .tng output leads to calling null-op implementation functions, so
972 # regressiontests will fail on Windows at the post-mdrun stages. We
973 # can fix this during the 5.0 beta phase.
974 gmx_add_cache_dependency(GMX_USE_TNG BOOL "NOT GMX_NATIVE_WINDOWS" OFF)
978 set(TNG_BUILD_FORTRAN OFF CACHE BOOL "Build Fortran compatible TNG library and examples for testing")
979 set(TNG_BUILD_EXAMPLES OFF CACHE BOOL "Build examples showing usage of the TNG API")
980 set(TNG_BUILD_COMPRESSION_TESTS OFF CACHE BOOL "Build tests of the TNG compression library")
981 # TODO reconsider use of OpenMP in TNG if/when trajectory writing is not serial in mdrun
982 set(TNG_USE_OPENMP ${GMX_OPENMP} CACHE BOOL "Try to use the OpenMP library (if available) with TNG")
983 set(TNG_BUILD_DOCUMENTATION OFF CACHE BOOL "Use Doxygen to create the HTML based TNG API documentation")
984 set(TNG_BUILD_TEST OFF CACHE BOOL "Build TNG testing binary.")
985 add_subdirectory(${CMAKE_SOURCE_DIR}/src/external/tng_io)
986 set(GMX_TNG_LIBRARIES tng_io)
988 mark_as_advanced(TNG_BUILD_FORTRAN)
989 mark_as_advanced(TNG_BUILD_EXAMPLES)
990 mark_as_advanced(TNG_BUILD_COMPRESSION_TESTS)
991 mark_as_advanced(TNG_USE_OPENMP)
992 mark_as_advanced(TNG_BUILD_DOCUMENTATION)
993 mark_as_advanced(TNG_BUILD_TEST)
994 mark_as_advanced(TNG_EXAMPLE_FILES_DIR)
996 if (GMX_BUILD_FOR_COVERAGE)
997 # Code heavy with asserts makes conditional coverage close to useless metric,
998 # as by design most of the false branches are impossible to trigger in
999 # correctly functioning code. And the benefit of testing those that could
1000 # be triggered by using an API against its specification isn't usually
1002 add_definitions(-DNDEBUG -DBOOST_DISABLE_ASSERTS -DGMX_DISABLE_ASSERTS)
1006 # "tests" target builds all the separate test binaries.
1007 add_custom_target(tests)
1008 # "run-ctest" is an internal target that actually runs the tests.
1009 # This is necessary to be able to add separate targets that execute as part
1010 # of 'make check', but are ensured to be executed after the actual tests.
1011 add_custom_target(run-ctest
1012 COMMAND ${CMAKE_CTEST_COMMAND} --output-on-failure
1013 COMMENT "Running all tests"
1015 add_dependencies(run-ctest tests)
1016 # "check" target builds and runs all tests.
1017 add_custom_target(check DEPENDS run-ctest)
1020 if (NOT GMX_BUILD_MDRUN_ONLY)
1021 add_subdirectory(doxygen)
1022 add_subdirectory(share)
1023 add_subdirectory(scripts)
1025 add_subdirectory(src)
1028 add_subdirectory(tests)
1031 # Issue a warning if NVIDIA GPUs were detected, but CUDA was not found.
1032 # Don't bother the user after the first configure pass.
1033 if ((CUDA_NOTFOUND_AUTO AND GMX_DETECT_GPU_AVAILABLE) AND NOT GMX_GPU_DETECTION_DONE)
1034 message(WARNING "${CUDA_NOTFOUND_MESSAGE}")
1036 set(GMX_GPU_DETECTION_DONE TRUE CACHE INTERNAL "Whether GPU detection has already been done")
1038 #######################
1040 #######################
1042 "${CMAKE_CURRENT_SOURCE_DIR}/cmake/cmake_uninstall.cmake.in"
1043 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake"
1045 ###########################
1046 ADD_CUSTOM_TARGET(uninstall
1047 "${CMAKE_COMMAND}" -P
1048 "${CMAKE_CURRENT_BINARY_DIR}/cmake/cmake_uninstall.cmake")
1049 ###########################
1051 ########################################################################
1053 ########################################################################
1055 option(GMX_BUILD_MANUAL "Whether to try to configure to build the PDF manual" OFF)
1056 mark_as_advanced(GMX_BUILD_MANUAL)
1057 if(GMX_BUILD_MANUAL)
1058 # Make sure we only do detection of manual-building dependencies
1059 # when the user opted in for that.
1060 add_subdirectory(manual)